338 citations · 979 across the 10 of their papers we have counts for
7 papers · 1 filter
Molecular Simulation of a Zn-Triazamacrocyle Metal-Organic Frameworks Family with Extraframework Anions
Marta De Toni, François-Xavier Coudert, Selvarengan Paranthaman +3
We report an investigation by means of adsorption experiments and molecular simulation of the behavior of a recently synthesized cationic metal-organic framework. We used a combina…
The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption
Anne Boutin, François-Xavier Coudert, Marie-Anne Springuel-Huet +3
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new l…
Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic-Inorganic Frameworks
François-Xavier Coudert, Marie Jeffroy, Alain H. Fuchs +2
We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic-inorganic materials. The method is based on the analysi…
What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption
Aurélie U. Ortiz, Alexy P. Freitas, Anne Boutin +2
We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect t…
Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations
Aurélie U. Ortiz, Anne Boutin, François-Xavier Coudert
Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal-Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have…
Heterometallic Metal-Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry
Fabien Trousselet, Aurélien Archereau, Anne Boutin +1
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two t…